EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0L7AR6G18O
EPA CompTox	DTXSID101024066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0L7AR6G18O

EPA CompTox

DTXSID101024066


InChI Key	QSFXGJCJRHPTFW-UHFFFAOYSA-N
Smiles	CC(C)Oc1ccccc1OC(=O)c2ccc3OC=CC(=O)c3c2
InChI	InChI=1S/C19H16O5/c1-12(2)23-17-5-3-4-6-18(17)24-19(21)13-7-8-16-14(11-13)15(20)9-10-22-16/h3-12H,1-2H3

InChI Key

QSFXGJCJRHPTFW-UHFFFAOYSA-N

Smiles

CC(C)Oc1ccccc1OC(=O)c2ccc3OC=CC(=O)c3c2

InChI

InChI=1S/C19H16O5/c1-12(2)23-17-5-3-4-6-18(17)24-19(21)13-7-8-16-14(11-13)15(20)9-10-22-16/h3-12H,1-2H3

Property Name	Value
Molecular Formula	C19H16O5
Molecular Weight	324.1
AlogP	3.8
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	65.74
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H16O5

Molecular Weight

324.1

AlogP

3.8

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

65.74

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	57009-15-1
NORMAN SUSDAT
FDA SRS	0L7AR6G18O

Resources

Reference

CAS NUMBER

57009-15-1

NORMAN SUSDAT

FDA SRS

0L7AR6G18O

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ISOCROMIL

Structure

Physicochemical Descriptors

Cross References